6-methoxy-N-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]naphthalene-2-carboxamide bromide

C25H23BrN2O2 — CID 162644022

IUPAC6-methoxy-N-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]naphthalene-2-carboxamide bromide
SMILESCOc1ccc2cc(C(=O)Nc3cc[n+](Cc4ccccc4C)cc3)ccc2c1.[Br-]
InChIInChI=1S/C25H22N2O2.BrH/c1-18-5-3-4-6-22(18)17-27-13-11-23(12-14-27)26-25(28)21-8-7-20-16-24(29-2)10-9-19(20)15-21;/h3-16H,17H2,1-2H3;1H
InChIKeyCETFFQOSAZVLDC-UHFFFAOYSA-N
MW463.38 g/mol
LogP1.75
Rot. Bonds5

About 6-methoxy-N-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]naphthalene-2-carboxamide bromide

6-methoxy-N-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]naphthalene-2-carboxamide bromide (PubChem CID 162644022) has the molecular formula C25H23BrN2O2 and a molecular weight of 463.38 g/mol. Its IUPAC name is 6-methoxy-N-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]naphthalene-2-carboxamide bromide.

Molecular Properties

Compound Name6-methoxy-N-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]naphthalene-2-carboxamide bromide
PubChem CID162644022
Molecular FormulaC25H23BrN2O2
Molecular Weight463.38 g/mol
Exact Mass462.09
IUPAC Name6-methoxy-N-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]naphthalene-2-carboxamide bromide
SMILESCOc1ccc2cc(C(=O)Nc3cc[n+](Cc4ccccc4C)cc3)ccc2c1.[Br-]
InChIInChI=1S/C25H22N2O2.BrH/c1-18-5-3-4-6-22(18)17-27-13-11-23(12-14-27)26-25(28)21-8-7-20-16-24(29-2)10-9-19(20)15-21;/h3-16H,17H2,1-2H3;1H
InChIKeyCETFFQOSAZVLDC-UHFFFAOYSA-N
XLogP1.75
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-methoxy-N-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]naphthalene-2-carboxamide bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]naphthalene-2-carboxamide bromide?
The IUPAC name of 6-methoxy-N-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]naphthalene-2-carboxamide bromide (CID 162644022) is 6-methoxy-N-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]naphthalene-2-carboxamide bromide.
What is the SMILES notation for 6-methoxy-N-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]naphthalene-2-carboxamide bromide?
The canonical SMILES for 6-methoxy-N-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]naphthalene-2-carboxamide bromide is COc1ccc2cc(C(=O)Nc3cc[n+](Cc4ccccc4C)cc3)ccc2c1.[Br-].
What is the InChIKey of 6-methoxy-N-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]naphthalene-2-carboxamide bromide?
The InChIKey is CETFFQOSAZVLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2.BrH/c1-18-5-3-4-6-22(18)17-27-13-11-23(12-14-27)26-25(28)21-8-7-20-16-24(29-2)10-9-19(20)15-21;/h3-16H,17H2,1-2H3;1H.
What are the key properties of 6-methoxy-N-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]naphthalene-2-carboxamide bromide?
6-methoxy-N-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]naphthalene-2-carboxamide bromide has a molecular weight of 463.38 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]naphthalene-2-carboxamide bromide is sourced from PubChem (CID 162644022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).